5-(2-bromo-4-methylphenoxy)-2-nitroaniline

C13H11BrN2O3 — CID 106751987

IUPAC5-(2-bromo-4-methylphenoxy)-2-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(Br)c1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-5-13(10(14)6-8)19-9-3-4-12(16(17)18)11(15)7-9/h2-7H,15H2,1H3
InChIKeyWYFRKZYRWGOONK-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.04
Rot. Bonds3

About 5-(2-bromo-4-methylphenoxy)-2-nitroaniline

5-(2-bromo-4-methylphenoxy)-2-nitroaniline (PubChem CID 106751987) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenoxy)-2-nitroaniline
PubChem CID106751987
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name5-(2-bromo-4-methylphenoxy)-2-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(Br)c1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-5-13(10(14)6-8)19-9-3-4-12(16(17)18)11(15)7-9/h2-7H,15H2,1H3
InChIKeyWYFRKZYRWGOONK-UHFFFAOYSA-N
XLogP4.04
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-bromo-4-methylphenoxy)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
2-amino-4-(2-bromo-4-methylphenoxy)benzenesulfonamide
CID 79467353
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
2-(2-bromo-4-methylphenoxy)-6-methyl-3-nitropyridine
CID 81131436
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
5-bromo-2-(2-bromo-4-methylphenoxy)-3-nitropyridine
CID 61229991
4-(2-bromo-4-methylphenoxy)-2-methoxyaniline
CID 55232767
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylphenoxy)-2-nitroaniline?
The IUPAC name of 5-(2-bromo-4-methylphenoxy)-2-nitroaniline (CID 106751987) is 5-(2-bromo-4-methylphenoxy)-2-nitroaniline.
What is the SMILES notation for 5-(2-bromo-4-methylphenoxy)-2-nitroaniline?
The canonical SMILES for 5-(2-bromo-4-methylphenoxy)-2-nitroaniline is Cc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methylphenoxy)-2-nitroaniline?
The InChIKey is WYFRKZYRWGOONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-8-2-5-13(10(14)6-8)19-9-3-4-12(16(17)18)11(15)7-9/h2-7H,15H2,1H3.
What are the key properties of 5-(2-bromo-4-methylphenoxy)-2-nitroaniline?
5-(2-bromo-4-methylphenoxy)-2-nitroaniline has a molecular weight of 323.15 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenoxy)-2-nitroaniline is sourced from PubChem (CID 106751987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).